Simulations of chemical vapor deposition diamond film growth using a kinetic Monte Carlo model
Simulations of chemical vapor deposition diamond film growth using a kinetic Monte Carlo model
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DOI：
10.1063/1.3437647
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发表时间：
2010-07
影响因子：
3.2
通讯作者：
P. May;J. Harvey;N. Allan;James C. Richley;Y. Mankelevich
中科院分区：
文献类型：
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作者：
P. May;J. Harvey;N. Allan;James C. Richley;Y. Mankelevich
开发了一维动力学蒙特卡罗模型来模拟金刚石 (100) 表面的化学气相沉积 (CVD)。该模型考虑了吸附、蚀刻/解吸、晶格合并以及沿二聚体行和跨二聚体行的表面迁移。详细重新评估了这些过程的反应速率，并描述了它们对预测生长速率和形态的影响。我们发现，对于标准 CVD 金刚石条件，生长表面的 sp3 碳物质的蚀刻可以忽略不计。表面迁移发生迅速，但主要限于在两个相邻自由基位点之间来回振荡的 CH2 物质。尽管迁移跳跃的平均数量为数千，但表面物质的平均表面扩散长度（在其添加到金刚石晶格或被移回气相之前）小于 2 个位点。 β-断裂有助于使表面光滑，但只是一个相对较小的过程，可去除 <2% 的吸附物质。在低底物...
A one-dimensional kinetic Monte Carlo model has been developed to simulate the chemical vapor deposition (CVD) of a diamond (100) surface. The model considers adsorption, etching/desorption, lattice incorporation, and surface migration along and across the dimer rows. The reaction rates for these processes are re-evaluated in detail and their effect upon the predicted growth rates and morphology are described. We find that for standard CVD diamond conditions, etching of sp3 carbon species from the growing surface is negligible. Surface migration occurs rapidly, but is mostly limited to CH2 species oscillating back and forth between two adjacent radical sites. Despite the average number of migration hops being in the thousands, the average surface diffusion length for a surface species—before it either adds to the diamond lattice or is removed back to the gas phase—is <2 sites. β-scission helps to smooth the surface, but is only a relatively minor process removing <2% of adsorbed species. At low substrate ...